tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate

C82H94N10O14 — CID 89130558

IUPACtert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C82H94N10O14/c1-81(2,3)105-78(99)84-42-24-10-23-41-83-72(93)68(47-57-49-87-66-36-22-21-31-60(57)66)88-75(96)71(56-29-15-9-16-30-56)91-74(95)70-48-59(104-77(98)85-43-44-86-79(100)106-82(4,5)6)50-92(70)76(97)69(46-53-25-11-7-12-26-53)89-73(94)67(45-54-37-39-58(40-38-54)102-51-55-27-13-8-14-28-55)90-80(101)103-52-65-63-34-19-17-32-61(63)62-33-18-20-35-64(62)65/h7-9,11-22,25-40,49,59,65,67-71,87H,10,23-24,41-48,50-52H2,1-6H3,(H,83,93)(H,84,99)(H,85,98)(H,86,100)(H,88,96)(H,89,94)(H,90,101)(H,91,95)/t59-,67+,68-,69+,70+,71+/m1/s1
InChIKeyGDZASYWMKSYJJJ-ZOPIBZPZSA-N
MW1443.71 g/mol
LogP10.54
Rot. Bonds31

About tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate

tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate (PubChem CID 89130558) has the molecular formula C82H94N10O14 and a molecular weight of 1443.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate
PubChem CID89130558
Molecular FormulaC82H94N10O14
Molecular Weight1443.71 g/mol
Exact Mass1442.70
IUPAC Nametert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C82H94N10O14/c1-81(2,3)105-78(99)84-42-24-10-23-41-83-72(93)68(47-57-49-87-66-36-22-21-31-60(57)66)88-75(96)71(56-29-15-9-16-30-56)91-74(95)70-48-59(104-77(98)85-43-44-86-79(100)106-82(4,5)6)50-92(70)76(97)69(46-53-25-11-7-12-26-53)89-73(94)67(45-54-37-39-58(40-38-54)102-51-55-27-13-8-14-28-55)90-80(101)103-52-65-63-34-19-17-32-61(63)62-33-18-20-35-64(62)65/h7-9,11-22,25-40,49,59,65,67-71,87H,10,23-24,41-48,50-52H2,1-6H3,(H,83,93)(H,84,99)(H,85,98)(H,86,100)(H,88,96)(H,89,94)(H,90,101)(H,91,95)/t59-,67+,68-,69+,70+,71+/m1/s1
InChIKeyGDZASYWMKSYJJJ-ZOPIBZPZSA-N
XLogP10.54
TPSA315.05 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.71
LogP ≤ 510.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate (CID 89130558) is tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate?
The InChIKey is GDZASYWMKSYJJJ-ZOPIBZPZSA-N. The full InChI is InChI=1S/C82H94N10O14/c1-81(2,3)105-78(99)84-42-24-10-23-41-83-72(93)68(47-57-49-87-66-36-22-21-31-60(57)66)88-75(96)71(56-29-15-9-16-30-56)91-74(95)70-48-59(104-77(98)85-43-44-86-79(100)106-82(4,5)6)50-92(70)76(97)69(46-53-25-11-7-12-26-53)89-73(94)67(45-54-37-39-58(40-38-54)102-51-55-27-13-8-14-28-55)90-80(101)103-52-65-63-34-19-17-32-61(63)62-33-18-20-35-64(62)65/h7-9,11-22,25-40,49,59,65,67-71,87H,10,23-24,41-48,50-52H2,1-6H3,(H,83,93)(H,84,99)(H,85,98)(H,86,100)(H,88,96)(H,89,94)(H,90,101)(H,91,95)/t59-,67+,68-,69+,70+,71+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate has a molecular weight of 1443.71 g/mol, XLogP of 10.54, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-5-[[(1S)-2-[[(2R)-3-(1H-indol-3-yl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 89130558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).